70789801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 23 24 24 24 25 25 25 27 3 4 6 13 26 27 22 9 10 22 26 51 23 26 11 28 29 12 30 31 12 32 33 34 35 15 16 17 18 22 36 20 37 21 38 24 39 40 25 41 42 20 21 23 43 44 27 45 46 47 48 49 50 52 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 3 2.5 4 2 2.6865 3 4.0878 3.809 3.809 2.191 3.5 2.5 3 4.2688 2.134 3.866 3.8621 5.2634 3 2.134 3.866 3.681 3 4.4499 5.8511 3.5 2.191 4.119 4.3754 1.6246 1.881 4.1064 3.4352 2.5648 1.8936 3.6522 1.597 4.403 3.3481 3.4314 5.8206 5.0925 1.597 4.403 3.9483 4.8143 4.9515 5.3496 6.2156 6.3527 4.7044 1.6013 3.6271 -1.9118 3.6271 3.6271 -3.7389 4.6271 -2.7208 -0.9607 5.2149 5.2149 6.1659 6.1659 2.6271 -4.4434 2.1271 2.1271 -5.3569 -4.3388 0.6271 1.1271 1.1271 -3.6343 -0.3729 -6.1659 -5.1478 -1.9118 -0.9607 4.6779 5.467 5.467 4.6779 6.2948 6.7825 6.7825 6.2948 -4.5082 2.4371 2.4371 -5.0102 -5.8029 -4.067 -3.7428 0.8171 0.8171 -6.5303 -6.6675 -5.8015 -5.5123 -5.6494 -4.7834 -2.656 -0.7691 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 15 16 19 19 23 26 27 23 26 15 16 20 21 20 21 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000600000000000000000000000000162C0000030000000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-<I>N</I>-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3O3S2/c1-3-14(4-2)18(23)21-19-20-17(13-26-19)15-7-9-16(10-8-15)27(24,25)22-11-5-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBVJKVQIRNAXNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13373402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13373402 27 0 0 0 0 0 0 0 1 -1